5-[[4-[(Z)-C-methyl-N-[3-(4-nitropyrazol-1-yl)propanoylamino]carbonimidoyl]phenoxy]methyl]furan-2-carboxylic acid

C20H19N5O7 — CID 6389187

IUPAC5-[[4-[(Z)-C-methyl-N-[3-(4-nitropyrazol-1-yl)propanoylamino]carbonimidoyl]phenoxy]methyl]furan-2-carboxylic acid
SMILESC/C(=N/NC(=O)CCn1cc([N+](=O)[O-])cn1)c1ccc(OCc2ccc(C(=O)O)o2)cc1
InChIInChI=1S/C20H19N5O7/c1-13(22-23-19(26)8-9-24-11-15(10-21-24)25(29)30)14-2-4-16(5-3-14)31-12-17-6-7-18(32-17)20(27)28/h2-7,10-11H,8-9,12H2,1H3,(H,23,26)(H,27,28)/b22-13-
InChIKeyMHTGVAZSKHOYEH-XKZIYDEJSA-N
MW441.40 g/mol
LogP2.59
Rot. Bonds10

About 5-[[4-[(Z)-C-methyl-N-[3-(4-nitropyrazol-1-yl)propanoylamino]carbonimidoyl]phenoxy]methyl]furan-2-carboxylic acid

5-[[4-[(Z)-C-methyl-N-[3-(4-nitropyrazol-1-yl)propanoylamino]carbonimidoyl]phenoxy]methyl]furan-2-carboxylic acid (PubChem CID 6389187) has the molecular formula C20H19N5O7 and a molecular weight of 441.40 g/mol. Its IUPAC name is 5-[[4-[(Z)-C-methyl-N-[3-(4-nitropyrazol-1-yl)propanoylamino]carbonimidoyl]phenoxy]methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[[4-[(Z)-C-methyl-N-[3-(4-nitropyrazol-1-yl)propanoylamino]carbonimidoyl]phenoxy]methyl]furan-2-carboxylic acid
PubChem CID6389187
Molecular FormulaC20H19N5O7
Molecular Weight441.40 g/mol
Exact Mass441.13
IUPAC Name5-[[4-[(Z)-C-methyl-N-[3-(4-nitropyrazol-1-yl)propanoylamino]carbonimidoyl]phenoxy]methyl]furan-2-carboxylic acid
SMILESC/C(=N/NC(=O)CCn1cc([N+](=O)[O-])cn1)c1ccc(OCc2ccc(C(=O)O)o2)cc1
InChIInChI=1S/C20H19N5O7/c1-13(22-23-19(26)8-9-24-11-15(10-21-24)25(29)30)14-2-4-16(5-3-14)31-12-17-6-7-18(32-17)20(27)28/h2-7,10-11H,8-9,12H2,1H3,(H,23,26)(H,27,28)/b22-13-
InChIKeyMHTGVAZSKHOYEH-XKZIYDEJSA-N
XLogP2.59
TPSA162.09 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.40
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[[4-[(Z)-C-methyl-N-[[4-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzoyl]amino]carbonimidoyl]phenoxy]methyl]furan-2-carboxylic acid
CID 6221404
N-[(E)-1-(3-methoxy-4-phenylmethoxyphenyl)ethylideneamino]-2-(4-nitropyrazol-1-yl)acetamide
CID 19660633
N-[3-(4-methylpyrazol-1-yl)propyl]-5-[(4-nitrophenoxy)methyl]furan-2-carboxamide
CID 19328019
N-[1-[4-[(2-methylbenzoyl)amino]phenyl]ethylideneamino]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
CID 1020987
2-(4-nitrophenoxy)-N-[1-(4-nitrophenyl)ethylideneamino]acetamide
CID 3480695
5-[(4-nitropyrazol-1-yl)methyl]-N-[(4-phenylmethoxyphenyl)methylideneamino]furan-2-carboxamide
CID 1225400
N-[2-(4-nitropyrazol-1-yl)ethyl]-5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carboxamide
CID 19281788
methyl 1-methyl-4-[[5-[(4-nitrophenoxy)methyl]furan-2-carbonyl]amino]pyrazole-5-carboxylate
CID 19342126
4-[[methyl-[3-(4-nitropyrazol-1-yl)propanoyl]amino]methyl]benzoic acid
CID 119226131
1-(4-ethoxyphenyl)-2-(4-nitropyrazol-1-yl)ethanone
CID 60732931
N-[(1,5-dimethylpyrazol-4-yl)methyl]-5-[(4-nitrophenoxy)methyl]furan-2-carboxamide
CID 19571719
N-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]-5-[(4-nitrophenoxy)methyl]furan-2-carboxamide
CID 19340087

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(Z)-C-methyl-N-[3-(4-nitropyrazol-1-yl)propanoylamino]carbonimidoyl]phenoxy]methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[[4-[(Z)-C-methyl-N-[3-(4-nitropyrazol-1-yl)propanoylamino]carbonimidoyl]phenoxy]methyl]furan-2-carboxylic acid (CID 6389187) is 5-[[4-[(Z)-C-methyl-N-[3-(4-nitropyrazol-1-yl)propanoylamino]carbonimidoyl]phenoxy]methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[[4-[(Z)-C-methyl-N-[3-(4-nitropyrazol-1-yl)propanoylamino]carbonimidoyl]phenoxy]methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[[4-[(Z)-C-methyl-N-[3-(4-nitropyrazol-1-yl)propanoylamino]carbonimidoyl]phenoxy]methyl]furan-2-carboxylic acid is C/C(=N/NC(=O)CCn1cc([N+](=O)[O-])cn1)c1ccc(OCc2ccc(C(=O)O)o2)cc1.
What is the InChIKey of 5-[[4-[(Z)-C-methyl-N-[3-(4-nitropyrazol-1-yl)propanoylamino]carbonimidoyl]phenoxy]methyl]furan-2-carboxylic acid?
The InChIKey is MHTGVAZSKHOYEH-XKZIYDEJSA-N. The full InChI is InChI=1S/C20H19N5O7/c1-13(22-23-19(26)8-9-24-11-15(10-21-24)25(29)30)14-2-4-16(5-3-14)31-12-17-6-7-18(32-17)20(27)28/h2-7,10-11H,8-9,12H2,1H3,(H,23,26)(H,27,28)/b22-13-.
What are the key properties of 5-[[4-[(Z)-C-methyl-N-[3-(4-nitropyrazol-1-yl)propanoylamino]carbonimidoyl]phenoxy]methyl]furan-2-carboxylic acid?
5-[[4-[(Z)-C-methyl-N-[3-(4-nitropyrazol-1-yl)propanoylamino]carbonimidoyl]phenoxy]methyl]furan-2-carboxylic acid has a molecular weight of 441.40 g/mol, XLogP of 2.59, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(Z)-C-methyl-N-[3-(4-nitropyrazol-1-yl)propanoylamino]carbonimidoyl]phenoxy]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 6389187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).